CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194180_t1 (107476)

Formula C₂₄H₂₉ClN₂O

MW 396.96

InChIKey GOZAGNBSPAREBT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.08

logP 5.6879

PSA 32.67

MR 127.24

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.96435

PM7_Total_Energy_ev -4273.31302

PM7_Electronic_Energy_ev -40261.54091

PM7_Dipole_Debye 2.75835

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.701

PM7_LUMO_Energy_ev -0.546

PM7_COSMO_Area_square_ang 391.16

PM7_COSMO_Volue_cubic_ang 489.84

PM7_Electron_Affinity_ev 0.546

PM7_Ionization_Energy_ev 8.701

PM7_Energy_Gap_ev 8.155

PM7_Global_Hardness_ev 4.0775

PM7_Global_Softness_ev 0.24524831391784183

PM7_Chemical_Potential_ev -4.6235

PM7_Electronigativity_ev 4.6235

PM7_Back_Donation_Energy_ev -1.019375

PM7_Electrophilicity_ev 2.621306223175966

OPENEYE_Name (5~{S})-1-~{tert}-butyl-7-chloro-5-(2,3,4,5,6-pentamethylphenyl)-5~{H}-1,4-benzodiazepin-2-one

SMILES c1cc(cc2c1N(C(=O)C=NC2c3c(c(c(c(c3C)C)C)C)C)C(C)(C)C)Cl

Canonical_SMILES Clc1ccc2c(c1)[C@@H](N=CC(=O)N2C(C)(C)C)c1c(C)c(C)c(c(c1C)C)C

InChI 1/C24H29ClN2O/c1-13-14(2)16(4)22(17(5)15(13)3)23-19-11-18(25)9-10-20(19)27(24(6,7)8)21(28)12-26-23/h9-12,23H,1-8H3

InChI_3D 1S/C24H29ClN2O/c1-13-14(2)16(4)22(17(5)15(13)3)23-19-11-18(25)9-10-20(19)27(24(6,7)8)21(28)12-26-23/h9-12,23H,1-8H3/t23-/m1/s1

AuxInfo 1/0/N:20,18,19,16,17,21,22,23,2,1,3,15,10,8,9,6,7,12,4,11,14,5,13,24,28,25,26,27/E:(2,3)(4,5)(6,7,8)(14,15)(16,17)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;d5;s5;s6;d7;d8s9;s1d4;s2d3;s4s5;;s14;s6;s7;s8;s9;s10;;;;s21s22s23;s13d15;s11s14s24;d14;s12;s1;s2;s3;s13;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:.5003,1.6662,0;-.2322,.9784,0;.9648,-.2906,0;1.6906,.4013,0;3.7079,-1.3808,0;3.3498,-2.3145,0;4.6946,-1.2183,0;3.9848,-3.0936,0;5.3297,-1.9975,0;4.978,-2.9391,0;1.4584,1.3796,0;;2.6022,-.0243,0;3.0873,2.1814,0;3.7246,1.4039,0;2.3623,-2.4727,0;5.0486,-.2831,0;3.3581,-4.7276,0;6.3164,-1.835,0;5.6098,-3.7142,0;.8653,4.6418,0;.4095,3.303,0;2.204,4.186,0;1.3068,3.7445,0;3.5069,.4226,0;2.0794,2.1743,0;3.5119,3.0868,0;-.7278,-.6857,0;.3855,2.1528,0;-.711,1.1223,0;1.081,-.7769,0;2.2949,-.4187,0;4.211,1.5199,0;2.2833,-1.9789,0;2.4414,-2.9664,0;1.8686,-2.5517,0;4.581,-.1061,0;5.5162,-.4601,0;5.2256,.1845,0;3.8249,-4.9066,0;2.8913,-4.5485,0;3.179,-5.1944,0;6.3977,-2.3283,0;6.2351,-1.3416,0;6.8098,-1.7537,0;5.2223,-4.0301,0;5.9974,-3.3983,0;5.9257,-4.1018,0;.4167,4.421,0;1.3139,4.8625,0;.6445,5.0904,0;.1888,3.7516,0;.6303,2.8544,0;-.0391,3.0823,0;2.4248,3.7374,0;1.9833,4.6346,0;2.6527,4.4068,0;

Duplicates ChEBI194180_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194180_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194180_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194180_t1.sdf

Formula	C₂₄H₂₉ClN₂O
MW	396.96
InChIKey	GOZAGNBSPAREBT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.08
logP	5.6879
PSA	32.67
MR	127.24
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.96435
PM7_Total_Energy_ev	-4273.31302
PM7_Electronic_Energy_ev	-40261.54091
PM7_Dipole_Debye	2.75835
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.701
PM7_LUMO_Energy_ev	-0.546
PM7_COSMO_Area_square_ang	391.16
PM7_COSMO_Volue_cubic_ang	489.84
PM7_Electron_Affinity_ev	0.546
PM7_Ionization_Energy_ev	8.701
PM7_Energy_Gap_ev	8.155
PM7_Global_Hardness_ev	4.0775
PM7_Global_Softness_ev	0.24524831391784183
PM7_Chemical_Potential_ev	-4.6235
PM7_Electronigativity_ev	4.6235
PM7_Back_Donation_Energy_ev	-1.019375
PM7_Electrophilicity_ev	2.621306223175966
OPENEYE_Name	(5~{S})-1-~{tert}-butyl-7-chloro-5-(2,3,4,5,6-pentamethylphenyl)-5~{H}-1,4-benzodiazepin-2-one
SMILES	c1cc(cc2c1N(C(=O)C=NC2c3c(c(c(c(c3C)C)C)C)C)C(C)(C)C)Cl
Canonical_SMILES	Clc1ccc2c(c1)[C@@H](N=CC(=O)N2C(C)(C)C)c1c(C)c(C)c(c(c1C)C)C
InChI	1/C24H29ClN2O/c1-13-14(2)16(4)22(17(5)15(13)3)23-19-11-18(25)9-10-20(19)27(24(6,7)8)21(28)12-26-23/h9-12,23H,1-8H3
InChI_3D	1S/C24H29ClN2O/c1-13-14(2)16(4)22(17(5)15(13)3)23-19-11-18(25)9-10-20(19)27(24(6,7)8)21(28)12-26-23/h9-12,23H,1-8H3/t23-/m1/s1
AuxInfo	1/0/N:20,18,19,16,17,21,22,23,2,1,3,15,10,8,9,6,7,12,4,11,14,5,13,24,28,25,26,27/E:(2,3)(4,5)(6,7,8)(14,15)(16,17)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;d5;s5;s6;d7;d8s9;s1d4;s2d3;s4s5;;s14;s6;s7;s8;s9;s10;;;;s21s22s23;s13d15;s11s14s24;d14;s12;s1;s2;s3;s13;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:.5003,1.6662,0;-.2322,.9784,0;.9648,-.2906,0;1.6906,.4013,0;3.7079,-1.3808,0;3.3498,-2.3145,0;4.6946,-1.2183,0;3.9848,-3.0936,0;5.3297,-1.9975,0;4.978,-2.9391,0;1.4584,1.3796,0;;2.6022,-.0243,0;3.0873,2.1814,0;3.7246,1.4039,0;2.3623,-2.4727,0;5.0486,-.2831,0;3.3581,-4.7276,0;6.3164,-1.835,0;5.6098,-3.7142,0;.8653,4.6418,0;.4095,3.303,0;2.204,4.186,0;1.3068,3.7445,0;3.5069,.4226,0;2.0794,2.1743,0;3.5119,3.0868,0;-.7278,-.6857,0;.3855,2.1528,0;-.711,1.1223,0;1.081,-.7769,0;2.2949,-.4187,0;4.211,1.5199,0;2.2833,-1.9789,0;2.4414,-2.9664,0;1.8686,-2.5517,0;4.581,-.1061,0;5.5162,-.4601,0;5.2256,.1845,0;3.8249,-4.9066,0;2.8913,-4.5485,0;3.179,-5.1944,0;6.3977,-2.3283,0;6.2351,-1.3416,0;6.8098,-1.7537,0;5.2223,-4.0301,0;5.9974,-3.3983,0;5.9257,-4.1018,0;.4167,4.421,0;1.3139,4.8625,0;.6445,5.0904,0;.1888,3.7516,0;.6303,2.8544,0;-.0391,3.0823,0;2.4248,3.7374,0;1.9833,4.6346,0;2.6527,4.4068,0;
Duplicates	ChEBI194180_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194180_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194180_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194180_t1.sdf